USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 442 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -78:sc= 0.098 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.2) USER MOD Single : A 44 SER OG : rot -139:sc= 1.4 USER MOD Single : A 58 MET CE :methyl 164:sc= -4.67! (180deg=-4.84!) USER MOD Single : A 59 THR OG1 : rot 131:sc= -1.83 USER MOD Single : A 64 THR OG1 : rot 78:sc= 0.231 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 ASN : amide:sc= -0.982 X(o=-0.98,f=-0.95) USER MOD Single : A 75 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0256) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 350 N LYS A 25 -5.801 3.960 2.004 1.00 0.00 N ATOM 351 CA LYS A 25 -4.535 4.558 1.605 1.00 0.00 C ATOM 352 C LYS A 25 -4.134 5.664 2.577 1.00 0.00 C ATOM 353 O LYS A 25 -2.949 5.941 2.764 1.00 0.00 O ATOM 354 CB LYS A 25 -4.637 5.120 0.184 1.00 0.00 C ATOM 355 CG LYS A 25 -3.423 4.817 -0.679 1.00 0.00 C ATOM 356 CD LYS A 25 -2.274 5.764 -0.375 1.00 0.00 C ATOM 357 CE LYS A 25 -2.564 7.173 -0.870 1.00 0.00 C ATOM 358 NZ LYS A 25 -1.904 7.451 -2.175 1.00 0.00 N ATOM 0 HA LYS A 25 -3.769 3.783 1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.525 4.710 -0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.773 6.200 0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.103 3.789 -0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.694 4.898 -1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.094 5.785 0.700 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.362 5.393 -0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.641 7.307 -0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.222 7.895 -0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.127 8.421 -2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.874 7.348 -2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.249 6.778 -2.889 1.00 0.00 H new ATOM 372 N THR A 26 -5.131 6.295 3.194 1.00 0.00 N ATOM 373 CA THR A 26 -4.882 7.370 4.145 1.00 0.00 C ATOM 374 C THR A 26 -4.160 6.844 5.378 1.00 0.00 C ATOM 375 O THR A 26 -3.387 7.563 6.007 1.00 0.00 O ATOM 376 CB THR A 26 -6.185 8.068 4.537 1.00 0.00 C ATOM 377 OG1 THR A 26 -7.307 7.342 4.073 1.00 0.00 O ATOM 378 CG2 THR A 26 -6.286 9.477 3.986 1.00 0.00 C ATOM 0 H THR A 26 -6.117 6.079 3.051 1.00 0.00 H new ATOM 0 HA THR A 26 -4.239 8.105 3.661 1.00 0.00 H new ATOM 0 HB THR A 26 -6.176 8.114 5.626 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.433 7.511 3.116 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.231 9.922 4.297 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.460 10.077 4.367 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.240 9.446 2.897 1.00 0.00 H new ATOM 386 N GLN A 27 -4.389 5.578 5.706 1.00 0.00 N ATOM 387 CA GLN A 27 -3.722 4.968 6.847 1.00 0.00 C ATOM 388 C GLN A 27 -2.209 5.027 6.653 1.00 0.00 C ATOM 389 O GLN A 27 -1.440 4.993 7.613 1.00 0.00 O ATOM 390 CB GLN A 27 -4.175 3.517 7.021 1.00 0.00 C ATOM 391 CG GLN A 27 -5.400 3.363 7.910 1.00 0.00 C ATOM 392 CD GLN A 27 -5.991 1.969 7.852 1.00 0.00 C ATOM 393 OE1 GLN A 27 -5.614 1.089 8.625 1.00 0.00 O ATOM 394 NE2 GLN A 27 -6.925 1.760 6.929 1.00 0.00 N ATOM 0 H GLN A 27 -5.025 4.960 5.203 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.989 5.522 7.747 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.393 3.093 6.041 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.354 2.937 7.444 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.129 3.596 8.940 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.157 4.087 7.608 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.208 2.519 6.308 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.359 0.841 6.841 1.00 0.00 H new ATOM 403 N LEU A 28 -1.798 5.125 5.389 1.00 0.00 N ATOM 404 CA LEU A 28 -0.386 5.201 5.031 1.00 0.00 C ATOM 405 C LEU A 28 0.110 6.637 5.032 1.00 0.00 C ATOM 406 O LEU A 28 1.310 6.905 4.958 1.00 0.00 O ATOM 407 CB LEU A 28 -0.174 4.585 3.654 1.00 0.00 C ATOM 408 CG LEU A 28 1.279 4.257 3.301 1.00 0.00 C ATOM 409 CD1 LEU A 28 1.355 2.976 2.486 1.00 0.00 C ATOM 410 CD2 LEU A 28 1.917 5.411 2.544 1.00 0.00 C ATOM 0 H LEU A 28 -2.432 5.154 4.590 1.00 0.00 H new ATOM 0 HA LEU A 28 0.184 4.647 5.777 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.762 3.669 3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.567 5.270 2.903 1.00 0.00 H new ATOM 0 HG LEU A 28 1.832 4.106 4.228 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.396 2.759 2.245 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.937 2.152 3.064 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.786 3.097 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.950 5.160 2.301 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.362 5.594 1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.897 6.308 3.163 1.00 0.00 H new ATOM 422 N ILE A 29 -0.834 7.544 5.115 1.00 0.00 N ATOM 423 CA ILE A 29 -0.551 8.979 5.127 1.00 0.00 C ATOM 424 C ILE A 29 0.177 9.401 6.383 1.00 0.00 C ATOM 425 O ILE A 29 0.729 10.498 6.479 1.00 0.00 O ATOM 426 CB ILE A 29 -1.845 9.791 5.001 1.00 0.00 C ATOM 427 CG1 ILE A 29 -2.537 9.479 3.678 1.00 0.00 C ATOM 428 CG2 ILE A 29 -1.578 11.286 5.142 1.00 0.00 C ATOM 429 CD1 ILE A 29 -1.933 10.170 2.484 1.00 0.00 C ATOM 0 H ILE A 29 -1.827 7.318 5.177 1.00 0.00 H new ATOM 0 HA ILE A 29 0.093 9.178 4.270 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.510 9.502 5.815 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.509 8.402 3.512 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.587 9.763 3.755 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.516 11.834 5.048 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.137 11.486 6.119 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.890 11.608 4.360 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.485 9.893 1.586 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.985 11.250 2.624 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.891 9.868 2.377 1.00 0.00 H new ATOM 441 N GLU A 30 0.168 8.508 7.320 1.00 0.00 N ATOM 442 CA GLU A 30 0.820 8.713 8.609 1.00 0.00 C ATOM 443 C GLU A 30 2.328 8.551 8.506 1.00 0.00 C ATOM 444 O GLU A 30 3.050 8.648 9.498 1.00 0.00 O ATOM 445 CB GLU A 30 0.249 7.766 9.666 1.00 0.00 C ATOM 446 CG GLU A 30 -1.269 7.694 9.661 1.00 0.00 C ATOM 447 CD GLU A 30 -1.915 8.943 10.225 1.00 0.00 C ATOM 448 OE1 GLU A 30 -1.568 9.330 11.361 1.00 0.00 O ATOM 449 OE2 GLU A 30 -2.767 9.536 9.531 1.00 0.00 O ATOM 0 H GLU A 30 -0.292 7.602 7.228 1.00 0.00 H new ATOM 0 HA GLU A 30 0.617 9.739 8.917 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.652 6.767 9.503 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.586 8.089 10.651 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.618 7.539 8.640 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.590 6.830 10.243 1.00 0.00 H new ATOM 456 N ALA A 31 2.787 8.304 7.298 1.00 0.00 N ATOM 457 CA ALA A 31 4.209 8.124 7.031 1.00 0.00 C ATOM 458 C ALA A 31 4.861 9.440 6.623 1.00 0.00 C ATOM 459 O ALA A 31 6.025 9.691 6.933 1.00 0.00 O ATOM 460 CB ALA A 31 4.414 7.073 5.950 1.00 0.00 C ATOM 0 H ALA A 31 2.193 8.221 6.473 1.00 0.00 H new ATOM 0 HA ALA A 31 4.686 7.782 7.949 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.480 6.949 5.761 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.991 6.124 6.280 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.918 7.392 5.034 1.00 0.00 H new ATOM 466 N PHE A 32 4.101 10.280 5.927 1.00 0.00 N ATOM 467 CA PHE A 32 4.604 11.572 5.475 1.00 0.00 C ATOM 468 C PHE A 32 4.947 12.467 6.661 1.00 0.00 C ATOM 469 O PHE A 32 5.830 13.321 6.572 1.00 0.00 O ATOM 470 CB PHE A 32 3.571 12.261 4.582 1.00 0.00 C ATOM 471 CG PHE A 32 3.741 11.954 3.122 1.00 0.00 C ATOM 472 CD1 PHE A 32 3.817 10.644 2.680 1.00 0.00 C ATOM 473 CD2 PHE A 32 3.821 12.977 2.191 1.00 0.00 C ATOM 474 CE1 PHE A 32 3.972 10.359 1.336 1.00 0.00 C ATOM 475 CE2 PHE A 32 3.977 12.698 0.846 1.00 0.00 C ATOM 476 CZ PHE A 32 4.052 11.387 0.419 1.00 0.00 C ATOM 0 H PHE A 32 3.134 10.089 5.664 1.00 0.00 H new ATOM 0 HA PHE A 32 5.513 11.399 4.899 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.572 11.958 4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.637 13.339 4.729 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.754 9.836 3.393 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.761 14.004 2.520 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.030 9.333 1.004 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.040 13.504 0.130 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.173 11.166 -0.631 1.00 0.00 H new ATOM 486 N TYR A 33 4.243 12.269 7.771 1.00 0.00 N ATOM 487 CA TYR A 33 4.473 13.060 8.974 1.00 0.00 C ATOM 488 C TYR A 33 5.372 12.311 9.955 1.00 0.00 C ATOM 489 O TYR A 33 5.244 12.463 11.170 1.00 0.00 O ATOM 490 CB TYR A 33 3.143 13.406 9.645 1.00 0.00 C ATOM 491 CG TYR A 33 2.084 13.886 8.679 1.00 0.00 C ATOM 492 CD1 TYR A 33 2.322 14.967 7.838 1.00 0.00 C ATOM 493 CD2 TYR A 33 0.845 13.260 8.608 1.00 0.00 C ATOM 494 CE1 TYR A 33 1.356 15.409 6.953 1.00 0.00 C ATOM 495 CE2 TYR A 33 -0.125 13.696 7.727 1.00 0.00 C ATOM 496 CZ TYR A 33 0.135 14.770 6.901 1.00 0.00 C ATOM 497 OH TYR A 33 -0.830 15.207 6.022 1.00 0.00 O ATOM 0 H TYR A 33 3.508 11.567 7.862 1.00 0.00 H new ATOM 0 HA TYR A 33 4.975 13.982 8.681 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.771 12.526 10.171 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.314 14.177 10.396 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.277 15.470 7.877 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.637 12.419 9.253 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.557 16.250 6.306 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.083 13.199 7.685 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.630 14.648 6.111 1.00 0.00 H new ATOM 507 N ASN A 34 6.280 11.503 9.418 1.00 0.00 N ATOM 508 CA ASN A 34 7.200 10.730 10.244 1.00 0.00 C ATOM 509 C ASN A 34 8.314 10.127 9.397 1.00 0.00 C ATOM 510 O ASN A 34 8.798 9.030 9.679 1.00 0.00 O ATOM 511 CB ASN A 34 6.448 9.623 10.984 1.00 0.00 C ATOM 512 CG ASN A 34 7.244 9.059 12.144 1.00 0.00 C ATOM 513 OD1 ASN A 34 7.453 7.849 12.238 1.00 0.00 O ATOM 514 ND2 ASN A 34 7.692 9.936 13.035 1.00 0.00 N ATOM 0 H ASN A 34 6.398 11.366 8.414 1.00 0.00 H new ATOM 0 HA ASN A 34 7.648 11.404 10.974 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.501 10.016 11.354 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.210 8.820 10.286 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.234 9.616 13.838 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.495 10.930 12.916 1.00 0.00 H new ATOM 612 N PHE A 42 14.245 6.817 -2.598 1.00 0.00 N ATOM 613 CA PHE A 42 14.943 5.549 -2.418 1.00 0.00 C ATOM 614 C PHE A 42 15.091 5.217 -0.937 1.00 0.00 C ATOM 615 O PHE A 42 15.638 6.003 -0.165 1.00 0.00 O ATOM 616 CB PHE A 42 16.320 5.600 -3.082 1.00 0.00 C ATOM 617 CG PHE A 42 17.093 4.317 -2.963 1.00 0.00 C ATOM 618 CD1 PHE A 42 16.897 3.289 -3.871 1.00 0.00 C ATOM 619 CD2 PHE A 42 18.015 4.140 -1.944 1.00 0.00 C ATOM 620 CE1 PHE A 42 17.606 2.106 -3.765 1.00 0.00 C ATOM 621 CE2 PHE A 42 18.728 2.962 -1.833 1.00 0.00 C ATOM 622 CZ PHE A 42 18.523 1.944 -2.744 1.00 0.00 C ATOM 0 HA PHE A 42 14.350 4.766 -2.891 1.00 0.00 H new ATOM 0 HB2 PHE A 42 16.196 5.843 -4.137 1.00 0.00 H new ATOM 0 HB3 PHE A 42 16.900 6.407 -2.634 1.00 0.00 H new ATOM 0 HD1 PHE A 42 16.182 3.413 -4.671 1.00 0.00 H new ATOM 0 HD2 PHE A 42 18.178 4.932 -1.228 1.00 0.00 H new ATOM 0 HE1 PHE A 42 17.443 1.311 -4.478 1.00 0.00 H new ATOM 0 HE2 PHE A 42 19.445 2.837 -1.035 1.00 0.00 H new ATOM 0 HZ PHE A 42 19.079 1.022 -2.658 1.00 0.00 H new ATOM 632 N VAL A 43 14.594 4.047 -0.548 1.00 0.00 N ATOM 633 CA VAL A 43 14.668 3.609 0.839 1.00 0.00 C ATOM 634 C VAL A 43 14.922 2.106 0.922 1.00 0.00 C ATOM 635 O VAL A 43 14.179 1.308 0.350 1.00 0.00 O ATOM 636 CB VAL A 43 13.375 3.951 1.603 1.00 0.00 C ATOM 637 CG1 VAL A 43 12.174 3.290 0.946 1.00 0.00 C ATOM 638 CG2 VAL A 43 13.487 3.540 3.065 1.00 0.00 C ATOM 0 H VAL A 43 14.136 3.386 -1.175 1.00 0.00 H new ATOM 0 HA VAL A 43 15.500 4.140 1.301 1.00 0.00 H new ATOM 0 HB VAL A 43 13.232 5.031 1.566 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.271 3.544 1.500 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.081 3.643 -0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 43 12.308 2.208 0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.563 3.791 3.585 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.659 2.466 3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 43 14.320 4.069 3.529 1.00 0.00 H new ATOM 648 N SER A 44 15.976 1.729 1.637 1.00 0.00 N ATOM 649 CA SER A 44 16.330 0.323 1.793 1.00 0.00 C ATOM 650 C SER A 44 15.420 -0.362 2.808 1.00 0.00 C ATOM 651 O SER A 44 14.862 0.285 3.694 1.00 0.00 O ATOM 652 CB SER A 44 17.790 0.191 2.235 1.00 0.00 C ATOM 653 OG SER A 44 18.612 1.135 1.572 1.00 0.00 O ATOM 0 H SER A 44 16.600 2.377 2.118 1.00 0.00 H new ATOM 0 HA SER A 44 16.200 -0.166 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.861 0.336 3.313 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.147 -0.817 2.025 1.00 0.00 H new ATOM 0 HG SER A 44 19.458 0.711 1.319 1.00 0.00 H new ATOM 659 N VAL A 45 15.276 -1.676 2.670 1.00 0.00 N ATOM 660 CA VAL A 45 14.438 -2.453 3.575 1.00 0.00 C ATOM 661 C VAL A 45 14.934 -2.329 5.011 1.00 0.00 C ATOM 662 O VAL A 45 14.169 -1.998 5.917 1.00 0.00 O ATOM 663 CB VAL A 45 14.414 -3.943 3.179 1.00 0.00 C ATOM 664 CG1 VAL A 45 13.518 -4.738 4.117 1.00 0.00 C ATOM 665 CG2 VAL A 45 13.963 -4.108 1.737 1.00 0.00 C ATOM 0 H VAL A 45 15.729 -2.225 1.940 1.00 0.00 H new ATOM 0 HA VAL A 45 13.428 -2.051 3.501 1.00 0.00 H new ATOM 0 HB VAL A 45 15.428 -4.334 3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.517 -5.786 3.818 1.00 0.00 H new ATOM 0 HG12 VAL A 45 13.892 -4.652 5.137 1.00 0.00 H new ATOM 0 HG13 VAL A 45 12.502 -4.346 4.069 1.00 0.00 H new ATOM 0 HG21 VAL A 45 13.953 -5.167 1.478 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.961 -3.696 1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 45 14.652 -3.579 1.078 1.00 0.00 H new ATOM 675 N GLU A 46 16.220 -2.602 5.210 1.00 0.00 N ATOM 676 CA GLU A 46 16.826 -2.526 6.534 1.00 0.00 C ATOM 677 C GLU A 46 16.497 -1.197 7.208 1.00 0.00 C ATOM 678 O GLU A 46 16.376 -1.122 8.431 1.00 0.00 O ATOM 679 CB GLU A 46 18.341 -2.704 6.434 1.00 0.00 C ATOM 680 CG GLU A 46 18.762 -3.839 5.513 1.00 0.00 C ATOM 681 CD GLU A 46 19.653 -4.853 6.202 1.00 0.00 C ATOM 682 OE1 GLU A 46 20.565 -4.432 6.945 1.00 0.00 O ATOM 683 OE2 GLU A 46 19.442 -6.067 5.999 1.00 0.00 O ATOM 0 H GLU A 46 16.864 -2.879 4.469 1.00 0.00 H new ATOM 0 HA GLU A 46 16.414 -3.330 7.143 1.00 0.00 H new ATOM 0 HB2 GLU A 46 18.785 -1.774 6.077 1.00 0.00 H new ATOM 0 HB3 GLU A 46 18.743 -2.888 7.430 1.00 0.00 H new ATOM 0 HG2 GLU A 46 17.873 -4.342 5.133 1.00 0.00 H new ATOM 0 HG3 GLU A 46 19.287 -3.426 4.652 1.00 0.00 H new ATOM 690 N GLU A 47 16.343 -0.154 6.400 1.00 0.00 N ATOM 691 CA GLU A 47 16.016 1.170 6.912 1.00 0.00 C ATOM 692 C GLU A 47 14.505 1.372 6.941 1.00 0.00 C ATOM 693 O GLU A 47 13.982 2.111 7.776 1.00 0.00 O ATOM 694 CB GLU A 47 16.672 2.252 6.051 1.00 0.00 C ATOM 695 CG GLU A 47 18.123 1.959 5.708 1.00 0.00 C ATOM 696 CD GLU A 47 18.998 1.830 6.940 1.00 0.00 C ATOM 697 OE1 GLU A 47 18.608 2.359 8.003 1.00 0.00 O ATOM 698 OE2 GLU A 47 20.073 1.201 6.842 1.00 0.00 O ATOM 0 H GLU A 47 16.440 -0.201 5.386 1.00 0.00 H new ATOM 0 HA GLU A 47 16.400 1.249 7.929 1.00 0.00 H new ATOM 0 HB2 GLU A 47 16.104 2.363 5.127 1.00 0.00 H new ATOM 0 HB3 GLU A 47 16.617 3.206 6.576 1.00 0.00 H new ATOM 0 HG2 GLU A 47 18.177 1.036 5.130 1.00 0.00 H new ATOM 0 HG3 GLU A 47 18.511 2.756 5.073 1.00 0.00 H new ATOM 705 N PHE A 48 13.810 0.704 6.027 1.00 0.00 N ATOM 706 CA PHE A 48 12.359 0.801 5.942 1.00 0.00 C ATOM 707 C PHE A 48 11.703 0.230 7.196 1.00 0.00 C ATOM 708 O PHE A 48 10.683 0.736 7.662 1.00 0.00 O ATOM 709 CB PHE A 48 11.853 0.056 4.703 1.00 0.00 C ATOM 710 CG PHE A 48 10.828 0.819 3.911 1.00 0.00 C ATOM 711 CD1 PHE A 48 9.851 1.567 4.550 1.00 0.00 C ATOM 712 CD2 PHE A 48 10.840 0.783 2.525 1.00 0.00 C ATOM 713 CE1 PHE A 48 8.907 2.267 3.821 1.00 0.00 C ATOM 714 CE2 PHE A 48 9.899 1.480 1.792 1.00 0.00 C ATOM 715 CZ PHE A 48 8.931 2.223 2.441 1.00 0.00 C ATOM 0 H PHE A 48 14.231 0.087 5.332 1.00 0.00 H new ATOM 0 HA PHE A 48 12.091 1.854 5.861 1.00 0.00 H new ATOM 0 HB2 PHE A 48 12.701 -0.173 4.057 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.423 -0.896 5.014 1.00 0.00 H new ATOM 0 HD1 PHE A 48 9.827 1.603 5.629 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.594 0.203 2.013 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.152 2.847 4.330 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.920 1.444 0.713 1.00 0.00 H new ATOM 0 HZ PHE A 48 8.194 2.768 1.870 1.00 0.00 H new ATOM 725 N ARG A 49 12.301 -0.828 7.738 1.00 0.00 N ATOM 726 CA ARG A 49 11.777 -1.470 8.938 1.00 0.00 C ATOM 727 C ARG A 49 11.699 -0.478 10.095 1.00 0.00 C ATOM 728 O ARG A 49 10.667 -0.363 10.757 1.00 0.00 O ATOM 729 CB ARG A 49 12.657 -2.659 9.330 1.00 0.00 C ATOM 730 CG ARG A 49 12.613 -3.803 8.330 1.00 0.00 C ATOM 731 CD ARG A 49 13.943 -4.538 8.264 1.00 0.00 C ATOM 732 NE ARG A 49 13.766 -5.967 8.023 1.00 0.00 N ATOM 733 CZ ARG A 49 14.772 -6.812 7.805 1.00 0.00 C ATOM 734 NH1 ARG A 49 16.025 -6.375 7.799 1.00 0.00 N ATOM 735 NH2 ARG A 49 14.525 -8.097 7.594 1.00 0.00 N ATOM 0 H ARG A 49 13.148 -1.258 7.365 1.00 0.00 H new ATOM 0 HA ARG A 49 10.771 -1.827 8.720 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.687 -2.319 9.436 1.00 0.00 H new ATOM 0 HB3 ARG A 49 12.342 -3.028 10.306 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.824 -4.501 8.609 1.00 0.00 H new ATOM 0 HG3 ARG A 49 12.361 -3.415 7.343 1.00 0.00 H new ATOM 0 HD2 ARG A 49 14.555 -4.109 7.470 1.00 0.00 H new ATOM 0 HD3 ARG A 49 14.485 -4.392 9.199 1.00 0.00 H new ATOM 0 HE ARG A 49 12.817 -6.340 8.022 1.00 0.00 H new ATOM 0 HH11 ARG A 49 16.221 -5.387 7.962 1.00 0.00 H new ATOM 0 HH12 ARG A 49 16.792 -7.027 7.632 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.564 -8.439 7.599 1.00 0.00 H new ATOM 0 HH22 ARG A 49 15.296 -8.744 7.427 1.00 0.00 H new ATOM 749 N GLY A 50 12.795 0.237 10.332 1.00 0.00 N ATOM 750 CA GLY A 50 12.826 1.211 11.408 1.00 0.00 C ATOM 751 C GLY A 50 11.735 2.256 11.272 1.00 0.00 C ATOM 752 O GLY A 50 11.290 2.831 12.264 1.00 0.00 O ATOM 0 H GLY A 50 13.661 0.159 9.799 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.717 0.697 12.363 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.798 1.704 11.421 1.00 0.00 H new ATOM 756 N ILE A 51 11.305 2.498 10.038 1.00 0.00 N ATOM 757 CA ILE A 51 10.259 3.478 9.771 1.00 0.00 C ATOM 758 C ILE A 51 8.875 2.857 9.930 1.00 0.00 C ATOM 759 O ILE A 51 7.981 3.451 10.534 1.00 0.00 O ATOM 760 CB ILE A 51 10.387 4.064 8.352 1.00 0.00 C ATOM 761 CG1 ILE A 51 11.815 4.556 8.107 1.00 0.00 C ATOM 762 CG2 ILE A 51 9.390 5.195 8.151 1.00 0.00 C ATOM 763 CD1 ILE A 51 12.146 4.745 6.643 1.00 0.00 C ATOM 0 H ILE A 51 11.665 2.029 9.207 1.00 0.00 H new ATOM 0 HA ILE A 51 10.382 4.280 10.499 1.00 0.00 H new ATOM 0 HB ILE A 51 10.164 3.278 7.630 1.00 0.00 H new ATOM 0 HG12 ILE A 51 11.959 5.502 8.629 1.00 0.00 H new ATOM 0 HG13 ILE A 51 12.516 3.843 8.541 1.00 0.00 H new ATOM 0 HG21 ILE A 51 9.494 5.597 7.143 1.00 0.00 H new ATOM 0 HG22 ILE A 51 8.377 4.816 8.287 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.583 5.984 8.878 1.00 0.00 H new ATOM 0 HD11 ILE A 51 13.174 5.095 6.545 1.00 0.00 H new ATOM 0 HD12 ILE A 51 12.034 3.796 6.119 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.469 5.481 6.209 1.00 0.00 H new ATOM 775 N ILE A 52 8.707 1.655 9.386 1.00 0.00 N ATOM 776 CA ILE A 52 7.433 0.950 9.468 1.00 0.00 C ATOM 777 C ILE A 52 7.121 0.544 10.906 1.00 0.00 C ATOM 778 O ILE A 52 5.957 0.439 11.291 1.00 0.00 O ATOM 779 CB ILE A 52 7.429 -0.305 8.569 1.00 0.00 C ATOM 780 CG1 ILE A 52 7.605 0.094 7.103 1.00 0.00 C ATOM 781 CG2 ILE A 52 6.143 -1.097 8.755 1.00 0.00 C ATOM 782 CD1 ILE A 52 6.442 0.889 6.552 1.00 0.00 C ATOM 0 H ILE A 52 9.437 1.150 8.884 1.00 0.00 H new ATOM 0 HA ILE A 52 6.663 1.638 9.118 1.00 0.00 H new ATOM 0 HB ILE A 52 8.265 -0.941 8.861 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.517 0.681 7.001 1.00 0.00 H new ATOM 0 HG13 ILE A 52 7.737 -0.806 6.503 1.00 0.00 H new ATOM 0 HG21 ILE A 52 6.161 -1.977 8.112 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.055 -1.410 9.796 1.00 0.00 H new ATOM 0 HG23 ILE A 52 5.290 -0.472 8.491 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.634 1.138 5.508 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.530 0.296 6.622 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.323 1.807 7.128 1.00 0.00 H new ATOM 794 N ARG A 53 8.166 0.316 11.696 1.00 0.00 N ATOM 795 CA ARG A 53 8.000 -0.078 13.091 1.00 0.00 C ATOM 796 C ARG A 53 7.073 0.887 13.823 1.00 0.00 C ATOM 797 O ARG A 53 6.055 0.483 14.383 1.00 0.00 O ATOM 798 CB ARG A 53 9.358 -0.132 13.793 1.00 0.00 C ATOM 799 CG ARG A 53 9.472 -1.253 14.813 1.00 0.00 C ATOM 800 CD ARG A 53 9.144 -0.767 16.214 1.00 0.00 C ATOM 801 NE ARG A 53 9.922 -1.466 17.234 1.00 0.00 N ATOM 802 CZ ARG A 53 11.214 -1.243 17.464 1.00 0.00 C ATOM 803 NH1 ARG A 53 11.875 -0.338 16.752 1.00 0.00 N ATOM 804 NH2 ARG A 53 11.846 -1.924 18.411 1.00 0.00 N ATOM 0 H ARG A 53 9.137 0.397 11.394 1.00 0.00 H new ATOM 0 HA ARG A 53 7.550 -1.070 13.111 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.140 -0.253 13.044 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.538 0.821 14.291 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.796 -2.064 14.541 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.483 -1.661 14.796 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.338 0.303 16.281 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.081 -0.911 16.408 1.00 0.00 H new ATOM 0 HE ARG A 53 9.447 -2.166 17.804 1.00 0.00 H new ATOM 0 HH11 ARG A 53 11.393 0.190 16.025 1.00 0.00 H new ATOM 0 HH12 ARG A 53 12.865 -0.171 16.932 1.00 0.00 H new ATOM 0 HH21 ARG A 53 11.342 -2.618 18.963 1.00 0.00 H new ATOM 0 HH22 ARG A 53 12.836 -1.753 18.587 1.00 0.00 H new ATOM 818 N ASP A 54 7.434 2.166 13.812 1.00 0.00 N ATOM 819 CA ASP A 54 6.636 3.193 14.471 1.00 0.00 C ATOM 820 C ASP A 54 5.994 4.135 13.454 1.00 0.00 C ATOM 821 O ASP A 54 5.518 5.213 13.809 1.00 0.00 O ATOM 822 CB ASP A 54 7.503 3.992 15.446 1.00 0.00 C ATOM 823 CG ASP A 54 6.757 4.369 16.711 1.00 0.00 C ATOM 824 OD1 ASP A 54 5.538 4.629 16.627 1.00 0.00 O ATOM 825 OD2 ASP A 54 7.391 4.400 17.786 1.00 0.00 O ATOM 0 H ASP A 54 8.275 2.516 13.353 1.00 0.00 H new ATOM 0 HA ASP A 54 5.839 2.694 15.023 1.00 0.00 H new ATOM 0 HB2 ASP A 54 8.384 3.406 15.708 1.00 0.00 H new ATOM 0 HB3 ASP A 54 7.858 4.897 14.954 1.00 0.00 H new ATOM 830 N GLY A 55 5.987 3.727 12.185 1.00 0.00 N ATOM 831 CA GLY A 55 5.404 4.556 11.148 1.00 0.00 C ATOM 832 C GLY A 55 3.999 4.122 10.773 1.00 0.00 C ATOM 833 O GLY A 55 3.019 4.635 11.311 1.00 0.00 O ATOM 0 H GLY A 55 6.374 2.841 11.861 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.382 5.592 11.486 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.039 4.523 10.262 1.00 0.00 H new ATOM 837 N LEU A 56 3.904 3.176 9.844 1.00 0.00 N ATOM 838 CA LEU A 56 2.609 2.676 9.394 1.00 0.00 C ATOM 839 C LEU A 56 2.273 1.346 10.066 1.00 0.00 C ATOM 840 O LEU A 56 3.141 0.485 10.221 1.00 0.00 O ATOM 841 CB LEU A 56 2.606 2.506 7.873 1.00 0.00 C ATOM 842 CG LEU A 56 3.329 3.606 7.095 1.00 0.00 C ATOM 843 CD1 LEU A 56 3.624 3.150 5.675 1.00 0.00 C ATOM 844 CD2 LEU A 56 2.501 4.884 7.088 1.00 0.00 C ATOM 0 H LEU A 56 4.706 2.741 9.389 1.00 0.00 H new ATOM 0 HA LEU A 56 1.849 3.406 9.674 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.066 1.548 7.629 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.572 2.460 7.530 1.00 0.00 H new ATOM 0 HG LEU A 56 4.277 3.814 7.591 1.00 0.00 H new ATOM 0 HD11 LEU A 56 4.139 3.946 5.137 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.256 2.262 5.702 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.689 2.914 5.167 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.030 5.657 6.530 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.538 4.691 6.616 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.342 5.220 8.113 1.00 0.00 H new ATOM 856 N PRO A 57 1.006 1.158 10.474 1.00 0.00 N ATOM 857 CA PRO A 57 0.566 -0.075 11.129 1.00 0.00 C ATOM 858 C PRO A 57 0.323 -1.204 10.134 1.00 0.00 C ATOM 859 O PRO A 57 -0.779 -1.747 10.048 1.00 0.00 O ATOM 860 CB PRO A 57 -0.742 0.343 11.798 1.00 0.00 C ATOM 861 CG PRO A 57 -1.288 1.411 10.913 1.00 0.00 C ATOM 862 CD PRO A 57 -0.098 2.128 10.331 1.00 0.00 C ATOM 0 HA PRO A 57 1.312 -0.467 11.820 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.432 -0.497 11.880 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.570 0.714 12.809 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.908 0.984 10.125 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -1.918 2.098 11.477 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -0.263 2.394 9.287 1.00 0.00 H new ATOM 0 HD3 PRO A 57 0.112 3.054 10.867 1.00 0.00 H new ATOM 870 N MET A 58 1.363 -1.555 9.387 1.00 0.00 N ATOM 871 CA MET A 58 1.270 -2.621 8.398 1.00 0.00 C ATOM 872 C MET A 58 1.731 -3.949 8.990 1.00 0.00 C ATOM 873 O MET A 58 2.708 -4.000 9.738 1.00 0.00 O ATOM 874 CB MET A 58 2.115 -2.272 7.170 1.00 0.00 C ATOM 875 CG MET A 58 1.788 -3.109 5.944 1.00 0.00 C ATOM 876 SD MET A 58 1.950 -2.183 4.404 1.00 0.00 S ATOM 877 CE MET A 58 3.372 -2.984 3.662 1.00 0.00 C ATOM 0 H MET A 58 2.282 -1.116 9.448 1.00 0.00 H new ATOM 0 HA MET A 58 0.227 -2.722 8.097 1.00 0.00 H new ATOM 0 HB2 MET A 58 1.971 -1.219 6.929 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.169 -2.401 7.417 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.449 -3.975 5.914 1.00 0.00 H new ATOM 0 HG3 MET A 58 0.770 -3.488 6.029 1.00 0.00 H new ATOM 0 HE1 MET A 58 3.424 -2.727 2.604 1.00 0.00 H new ATOM 0 HE2 MET A 58 4.281 -2.648 4.162 1.00 0.00 H new ATOM 0 HE3 MET A 58 3.277 -4.065 3.768 1.00 0.00 H new ATOM 887 N THR A 59 1.025 -5.025 8.651 1.00 0.00 N ATOM 888 CA THR A 59 1.369 -6.352 9.153 1.00 0.00 C ATOM 889 C THR A 59 2.588 -6.913 8.428 1.00 0.00 C ATOM 890 O THR A 59 2.749 -6.720 7.224 1.00 0.00 O ATOM 891 CB THR A 59 0.188 -7.309 8.994 1.00 0.00 C ATOM 892 OG1 THR A 59 -0.598 -6.957 7.871 1.00 0.00 O ATOM 893 CG2 THR A 59 -0.725 -7.339 10.202 1.00 0.00 C ATOM 0 H THR A 59 0.214 -5.004 8.033 1.00 0.00 H new ATOM 0 HA THR A 59 1.609 -6.255 10.212 1.00 0.00 H new ATOM 0 HB THR A 59 0.633 -8.296 8.869 1.00 0.00 H new ATOM 0 HG1 THR A 59 -0.766 -7.754 7.326 1.00 0.00 H new ATOM 0 HG21 THR A 59 -1.542 -8.038 10.023 1.00 0.00 H new ATOM 0 HG22 THR A 59 -0.160 -7.658 11.078 1.00 0.00 H new ATOM 0 HG23 THR A 59 -1.131 -6.343 10.376 1.00 0.00 H new ATOM 901 N GLU A 60 3.437 -7.617 9.174 1.00 0.00 N ATOM 902 CA GLU A 60 4.651 -8.224 8.623 1.00 0.00 C ATOM 903 C GLU A 60 4.398 -8.808 7.242 1.00 0.00 C ATOM 904 O GLU A 60 5.115 -8.523 6.292 1.00 0.00 O ATOM 905 CB GLU A 60 5.154 -9.329 9.549 1.00 0.00 C ATOM 906 CG GLU A 60 4.052 -10.227 10.091 1.00 0.00 C ATOM 907 CD GLU A 60 4.503 -11.051 11.280 1.00 0.00 C ATOM 908 OE1 GLU A 60 5.716 -11.326 11.385 1.00 0.00 O ATOM 909 OE2 GLU A 60 3.643 -11.420 12.107 1.00 0.00 O ATOM 0 H GLU A 60 3.306 -7.783 10.172 1.00 0.00 H new ATOM 0 HA GLU A 60 5.404 -7.440 8.539 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.876 -9.942 9.009 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.684 -8.875 10.386 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.199 -9.614 10.381 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.710 -10.894 9.300 1.00 0.00 H new ATOM 916 N ALA A 61 3.368 -9.627 7.153 1.00 0.00 N ATOM 917 CA ALA A 61 2.993 -10.269 5.904 1.00 0.00 C ATOM 918 C ALA A 61 3.002 -9.276 4.751 1.00 0.00 C ATOM 919 O ALA A 61 3.683 -9.481 3.755 1.00 0.00 O ATOM 920 CB ALA A 61 1.624 -10.911 6.046 1.00 0.00 C ATOM 0 H ALA A 61 2.767 -9.867 7.942 1.00 0.00 H new ATOM 0 HA ALA A 61 3.727 -11.043 5.679 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.348 -11.391 5.107 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.653 -11.657 6.840 1.00 0.00 H new ATOM 0 HB3 ALA A 61 0.887 -10.146 6.293 1.00 0.00 H new ATOM 926 N GLU A 62 2.254 -8.191 4.897 1.00 0.00 N ATOM 927 CA GLU A 62 2.200 -7.171 3.850 1.00 0.00 C ATOM 928 C GLU A 62 3.607 -6.689 3.517 1.00 0.00 C ATOM 929 O GLU A 62 4.069 -6.834 2.388 1.00 0.00 O ATOM 930 CB GLU A 62 1.328 -5.973 4.256 1.00 0.00 C ATOM 931 CG GLU A 62 0.327 -6.264 5.362 1.00 0.00 C ATOM 932 CD GLU A 62 -0.552 -7.460 5.057 1.00 0.00 C ATOM 933 OE1 GLU A 62 -1.376 -7.368 4.121 1.00 0.00 O ATOM 934 OE2 GLU A 62 -0.418 -8.489 5.751 1.00 0.00 O ATOM 0 H GLU A 62 1.682 -7.992 5.718 1.00 0.00 H new ATOM 0 HA GLU A 62 1.747 -7.631 2.972 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.978 -5.160 4.578 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.787 -5.620 3.378 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.863 -6.441 6.294 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.301 -5.387 5.517 1.00 0.00 H new ATOM 941 N ILE A 63 4.287 -6.125 4.512 1.00 0.00 N ATOM 942 CA ILE A 63 5.653 -5.631 4.323 1.00 0.00 C ATOM 943 C ILE A 63 6.578 -6.751 3.870 1.00 0.00 C ATOM 944 O ILE A 63 7.144 -6.698 2.783 1.00 0.00 O ATOM 945 CB ILE A 63 6.235 -5.015 5.610 1.00 0.00 C ATOM 946 CG1 ILE A 63 5.182 -4.199 6.349 1.00 0.00 C ATOM 947 CG2 ILE A 63 7.442 -4.151 5.280 1.00 0.00 C ATOM 948 CD1 ILE A 63 4.634 -4.912 7.560 1.00 0.00 C ATOM 0 H ILE A 63 3.919 -5.998 5.455 1.00 0.00 H new ATOM 0 HA ILE A 63 5.592 -4.857 3.558 1.00 0.00 H new ATOM 0 HB ILE A 63 6.552 -5.827 6.264 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.617 -3.248 6.658 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.363 -3.968 5.667 1.00 0.00 H new ATOM 0 HG21 ILE A 63 7.844 -3.722 6.198 1.00 0.00 H new ATOM 0 HG22 ILE A 63 8.207 -4.762 4.800 1.00 0.00 H new ATOM 0 HG23 ILE A 63 7.142 -3.349 4.605 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.888 -4.283 8.046 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.172 -5.850 7.252 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.445 -5.119 8.258 1.00 0.00 H new ATOM 960 N THR A 64 6.720 -7.762 4.716 1.00 0.00 N ATOM 961 CA THR A 64 7.572 -8.908 4.422 1.00 0.00 C ATOM 962 C THR A 64 7.280 -9.471 3.038 1.00 0.00 C ATOM 963 O THR A 64 8.187 -9.638 2.223 1.00 0.00 O ATOM 964 CB THR A 64 7.353 -9.996 5.467 1.00 0.00 C ATOM 965 OG1 THR A 64 7.733 -9.543 6.754 1.00 0.00 O ATOM 966 CG2 THR A 64 8.117 -11.269 5.180 1.00 0.00 C ATOM 0 H THR A 64 6.251 -7.812 5.621 1.00 0.00 H new ATOM 0 HA THR A 64 8.609 -8.573 4.447 1.00 0.00 H new ATOM 0 HB THR A 64 6.287 -10.219 5.428 1.00 0.00 H new ATOM 0 HG1 THR A 64 7.029 -8.967 7.119 1.00 0.00 H new ATOM 0 HG21 THR A 64 7.915 -11.999 5.963 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.803 -11.673 4.218 1.00 0.00 H new ATOM 0 HG23 THR A 64 9.185 -11.054 5.152 1.00 0.00 H new ATOM 974 N GLU A 65 6.008 -9.759 2.774 1.00 0.00 N ATOM 975 CA GLU A 65 5.622 -10.300 1.473 1.00 0.00 C ATOM 976 C GLU A 65 5.850 -9.273 0.387 1.00 0.00 C ATOM 977 O GLU A 65 5.887 -9.587 -0.803 1.00 0.00 O ATOM 978 CB GLU A 65 4.164 -10.756 1.465 1.00 0.00 C ATOM 979 CG GLU A 65 3.859 -11.849 2.477 1.00 0.00 C ATOM 980 CD GLU A 65 2.408 -11.844 2.918 1.00 0.00 C ATOM 981 OE1 GLU A 65 1.743 -10.799 2.763 1.00 0.00 O ATOM 982 OE2 GLU A 65 1.938 -12.889 3.420 1.00 0.00 O ATOM 0 H GLU A 65 5.238 -9.630 3.431 1.00 0.00 H new ATOM 0 HA GLU A 65 6.248 -11.171 1.279 1.00 0.00 H new ATOM 0 HB2 GLU A 65 3.523 -9.898 1.667 1.00 0.00 H new ATOM 0 HB3 GLU A 65 3.911 -11.116 0.468 1.00 0.00 H new ATOM 0 HG2 GLU A 65 4.100 -12.819 2.043 1.00 0.00 H new ATOM 0 HG3 GLU A 65 4.501 -11.722 3.349 1.00 0.00 H new ATOM 989 N PHE A 66 6.019 -8.049 0.823 1.00 0.00 N ATOM 990 CA PHE A 66 6.269 -6.940 -0.074 1.00 0.00 C ATOM 991 C PHE A 66 7.767 -6.692 -0.207 1.00 0.00 C ATOM 992 O PHE A 66 8.236 -6.177 -1.221 1.00 0.00 O ATOM 993 CB PHE A 66 5.569 -5.668 0.418 1.00 0.00 C ATOM 994 CG PHE A 66 4.139 -5.548 -0.034 1.00 0.00 C ATOM 995 CD1 PHE A 66 3.358 -6.677 -0.235 1.00 0.00 C ATOM 996 CD2 PHE A 66 3.574 -4.301 -0.255 1.00 0.00 C ATOM 997 CE1 PHE A 66 2.045 -6.564 -0.649 1.00 0.00 C ATOM 998 CE2 PHE A 66 2.261 -4.182 -0.669 1.00 0.00 C ATOM 999 CZ PHE A 66 1.495 -5.315 -0.867 1.00 0.00 C ATOM 0 H PHE A 66 5.988 -7.790 1.809 1.00 0.00 H new ATOM 0 HA PHE A 66 5.864 -7.200 -1.052 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.599 -5.646 1.507 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.125 -4.799 0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 66 3.782 -7.656 -0.066 1.00 0.00 H new ATOM 0 HD2 PHE A 66 4.168 -3.412 -0.102 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.449 -7.451 -0.802 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.834 -3.204 -0.838 1.00 0.00 H new ATOM 0 HZ PHE A 66 0.469 -5.225 -1.191 1.00 0.00 H new ATOM 1009 N PHE A 67 8.519 -7.068 0.827 1.00 0.00 N ATOM 1010 CA PHE A 67 9.965 -6.890 0.827 1.00 0.00 C ATOM 1011 C PHE A 67 10.635 -7.924 -0.072 1.00 0.00 C ATOM 1012 O PHE A 67 11.686 -7.665 -0.658 1.00 0.00 O ATOM 1013 CB PHE A 67 10.513 -7.004 2.254 1.00 0.00 C ATOM 1014 CG PHE A 67 10.459 -5.727 3.053 1.00 0.00 C ATOM 1015 CD1 PHE A 67 10.471 -4.484 2.432 1.00 0.00 C ATOM 1016 CD2 PHE A 67 10.396 -5.777 4.437 1.00 0.00 C ATOM 1017 CE1 PHE A 67 10.421 -3.322 3.180 1.00 0.00 C ATOM 1018 CE2 PHE A 67 10.348 -4.616 5.187 1.00 0.00 C ATOM 1019 CZ PHE A 67 10.359 -3.388 4.557 1.00 0.00 C ATOM 0 H PHE A 67 8.148 -7.498 1.674 1.00 0.00 H new ATOM 0 HA PHE A 67 10.187 -5.896 0.439 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.951 -7.773 2.784 1.00 0.00 H new ATOM 0 HB3 PHE A 67 11.548 -7.343 2.205 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.520 -4.425 1.355 1.00 0.00 H new ATOM 0 HD2 PHE A 67 10.384 -6.735 4.936 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.430 -2.362 2.686 1.00 0.00 H new ATOM 0 HE2 PHE A 67 10.302 -4.670 6.265 1.00 0.00 H new ATOM 0 HZ PHE A 67 10.319 -2.480 5.141 1.00 0.00 H new ATOM 1029 N GLU A 68 10.015 -9.094 -0.178 1.00 0.00 N ATOM 1030 CA GLU A 68 10.548 -10.169 -1.008 1.00 0.00 C ATOM 1031 C GLU A 68 9.952 -10.120 -2.412 1.00 0.00 C ATOM 1032 O GLU A 68 10.556 -10.602 -3.371 1.00 0.00 O ATOM 1033 CB GLU A 68 10.261 -11.529 -0.366 1.00 0.00 C ATOM 1034 CG GLU A 68 8.824 -11.690 0.105 1.00 0.00 C ATOM 1035 CD GLU A 68 8.243 -13.045 -0.252 1.00 0.00 C ATOM 1036 OE1 GLU A 68 8.777 -14.064 0.230 1.00 0.00 O ATOM 1037 OE2 GLU A 68 7.253 -13.084 -1.012 1.00 0.00 O ATOM 0 H GLU A 68 9.143 -9.323 0.300 1.00 0.00 H new ATOM 0 HA GLU A 68 11.627 -10.033 -1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 68 10.489 -12.316 -1.085 1.00 0.00 H new ATOM 0 HB3 GLU A 68 10.930 -11.669 0.483 1.00 0.00 H new ATOM 0 HG2 GLU A 68 8.782 -11.554 1.186 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.210 -10.907 -0.339 1.00 0.00 H new ATOM 1044 N ALA A 69 8.762 -9.535 -2.529 1.00 0.00 N ATOM 1045 CA ALA A 69 8.087 -9.426 -3.818 1.00 0.00 C ATOM 1046 C ALA A 69 8.471 -8.154 -4.551 1.00 0.00 C ATOM 1047 O ALA A 69 8.173 -7.977 -5.732 1.00 0.00 O ATOM 1048 CB ALA A 69 6.585 -9.482 -3.626 1.00 0.00 C ATOM 0 H ALA A 69 8.247 -9.130 -1.747 1.00 0.00 H new ATOM 0 HA ALA A 69 8.407 -10.269 -4.430 1.00 0.00 H new ATOM 0 HB1 ALA A 69 6.091 -9.400 -4.594 1.00 0.00 H new ATOM 0 HB2 ALA A 69 6.313 -10.429 -3.159 1.00 0.00 H new ATOM 0 HB3 ALA A 69 6.269 -8.658 -2.986 1.00 0.00 H new ATOM 1054 N ALA A 70 9.134 -7.283 -3.832 1.00 0.00 N ATOM 1055 CA ALA A 70 9.585 -6.007 -4.376 1.00 0.00 C ATOM 1056 C ALA A 70 11.058 -6.066 -4.768 1.00 0.00 C ATOM 1057 O ALA A 70 11.501 -5.344 -5.661 1.00 0.00 O ATOM 1058 CB ALA A 70 9.346 -4.889 -3.371 1.00 0.00 C ATOM 0 H ALA A 70 9.381 -7.429 -2.853 1.00 0.00 H new ATOM 0 HA ALA A 70 9.006 -5.799 -5.276 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.688 -3.943 -3.791 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.281 -4.823 -3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 70 9.898 -5.099 -2.455 1.00 0.00 H new ATOM 1064 N ASP A 71 11.810 -6.934 -4.099 1.00 0.00 N ATOM 1065 CA ASP A 71 13.232 -7.090 -4.380 1.00 0.00 C ATOM 1066 C ASP A 71 13.539 -8.516 -4.840 1.00 0.00 C ATOM 1067 O ASP A 71 13.368 -9.469 -4.079 1.00 0.00 O ATOM 1068 CB ASP A 71 14.057 -6.754 -3.136 1.00 0.00 C ATOM 1069 CG ASP A 71 15.543 -6.688 -3.428 1.00 0.00 C ATOM 1070 OD1 ASP A 71 15.916 -6.158 -4.495 1.00 0.00 O ATOM 1071 OD2 ASP A 71 16.335 -7.165 -2.587 1.00 0.00 O ATOM 0 H ASP A 71 11.458 -7.540 -3.358 1.00 0.00 H new ATOM 0 HA ASP A 71 13.500 -6.401 -5.181 1.00 0.00 H new ATOM 0 HB2 ASP A 71 13.726 -5.797 -2.732 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.874 -7.505 -2.368 1.00 0.00 H new ATOM 1076 N PRO A 72 13.995 -8.686 -6.095 1.00 0.00 N ATOM 1077 CA PRO A 72 14.318 -10.009 -6.643 1.00 0.00 C ATOM 1078 C PRO A 72 15.503 -10.659 -5.938 1.00 0.00 C ATOM 1079 O PRO A 72 15.428 -11.813 -5.513 1.00 0.00 O ATOM 1080 CB PRO A 72 14.659 -9.723 -8.109 1.00 0.00 C ATOM 1081 CG PRO A 72 15.050 -8.285 -8.139 1.00 0.00 C ATOM 1082 CD PRO A 72 14.228 -7.611 -7.077 1.00 0.00 C ATOM 0 HA PRO A 72 13.493 -10.709 -6.515 1.00 0.00 H new ATOM 0 HB2 PRO A 72 15.472 -10.361 -8.457 1.00 0.00 H new ATOM 0 HB3 PRO A 72 13.804 -9.913 -8.758 1.00 0.00 H new ATOM 0 HG2 PRO A 72 16.115 -8.166 -7.942 1.00 0.00 H new ATOM 0 HG3 PRO A 72 14.856 -7.848 -9.119 1.00 0.00 H new ATOM 0 HD2 PRO A 72 14.758 -6.768 -6.633 1.00 0.00 H new ATOM 0 HD3 PRO A 72 13.292 -7.223 -7.479 1.00 0.00 H new ATOM 1090 N ASN A 73 16.597 -9.916 -5.818 1.00 0.00 N ATOM 1091 CA ASN A 73 17.798 -10.424 -5.165 1.00 0.00 C ATOM 1092 C ASN A 73 17.567 -10.611 -3.668 1.00 0.00 C ATOM 1093 O ASN A 73 18.135 -11.510 -3.051 1.00 0.00 O ATOM 1094 CB ASN A 73 18.972 -9.472 -5.396 1.00 0.00 C ATOM 1095 CG ASN A 73 19.409 -9.432 -6.847 1.00 0.00 C ATOM 1096 OD1 ASN A 73 20.134 -10.311 -7.313 1.00 0.00 O ATOM 1097 ND2 ASN A 73 18.969 -8.409 -7.570 1.00 0.00 N ATOM 0 H ASN A 73 16.677 -8.960 -6.164 1.00 0.00 H new ATOM 0 HA ASN A 73 18.035 -11.394 -5.602 1.00 0.00 H new ATOM 0 HB2 ASN A 73 18.690 -8.469 -5.077 1.00 0.00 H new ATOM 0 HB3 ASN A 73 19.813 -9.780 -4.775 1.00 0.00 H new ATOM 0 HD21 ASN A 73 19.230 -8.329 -8.553 1.00 0.00 H new ATOM 0 HD22 ASN A 73 18.370 -7.703 -7.143 1.00 0.00 H new ATOM 1104 N ASN A 74 16.730 -9.752 -3.094 1.00 0.00 N ATOM 1105 CA ASN A 74 16.421 -9.812 -1.669 1.00 0.00 C ATOM 1106 C ASN A 74 17.609 -9.335 -0.844 1.00 0.00 C ATOM 1107 O ASN A 74 17.819 -9.788 0.283 1.00 0.00 O ATOM 1108 CB ASN A 74 16.035 -11.235 -1.256 1.00 0.00 C ATOM 1109 CG ASN A 74 15.063 -11.877 -2.228 1.00 0.00 C ATOM 1110 OD1 ASN A 74 15.420 -12.798 -2.963 1.00 0.00 O ATOM 1111 ND2 ASN A 74 13.827 -11.392 -2.238 1.00 0.00 N ATOM 0 H ASN A 74 16.252 -9.004 -3.596 1.00 0.00 H new ATOM 0 HA ASN A 74 15.573 -9.153 -1.480 1.00 0.00 H new ATOM 0 HB2 ASN A 74 16.934 -11.847 -1.189 1.00 0.00 H new ATOM 0 HB3 ASN A 74 15.589 -11.213 -0.262 1.00 0.00 H new ATOM 0 HD21 ASN A 74 13.131 -11.784 -2.872 1.00 0.00 H new ATOM 0 HD22 ASN A 74 13.574 -10.628 -1.612 1.00 0.00 H new ATOM 1118 N THR A 75 18.383 -8.418 -1.413 1.00 0.00 N ATOM 1119 CA THR A 75 19.550 -7.877 -0.734 1.00 0.00 C ATOM 1120 C THR A 75 19.140 -7.018 0.461 1.00 0.00 C ATOM 1121 O THR A 75 19.923 -6.815 1.388 1.00 0.00 O ATOM 1122 CB THR A 75 20.395 -7.050 -1.703 1.00 0.00 C ATOM 1123 OG1 THR A 75 19.713 -5.868 -2.081 1.00 0.00 O ATOM 1124 CG2 THR A 75 20.752 -7.798 -2.970 1.00 0.00 C ATOM 0 H THR A 75 18.221 -8.034 -2.344 1.00 0.00 H new ATOM 0 HA THR A 75 20.144 -8.715 -0.369 1.00 0.00 H new ATOM 0 HB THR A 75 21.313 -6.820 -1.163 1.00 0.00 H new ATOM 0 HG1 THR A 75 20.271 -5.352 -2.700 1.00 0.00 H new ATOM 0 HG21 THR A 75 21.352 -7.156 -3.615 1.00 0.00 H new ATOM 0 HG22 THR A 75 21.322 -8.692 -2.716 1.00 0.00 H new ATOM 0 HG23 THR A 75 19.839 -8.086 -3.492 1.00 0.00 H new ATOM 1132 N GLY A 76 17.909 -6.517 0.429 1.00 0.00 N ATOM 1133 CA GLY A 76 17.416 -5.686 1.512 1.00 0.00 C ATOM 1134 C GLY A 76 17.134 -4.261 1.071 1.00 0.00 C ATOM 1135 O GLY A 76 17.079 -3.351 1.897 1.00 0.00 O ATOM 0 H GLY A 76 17.244 -6.672 -0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 76 16.504 -6.125 1.916 1.00 0.00 H new ATOM 0 HA3 GLY A 76 18.149 -5.675 2.319 1.00 0.00 H new ATOM 1139 N PHE A 77 16.954 -4.069 -0.232 1.00 0.00 N ATOM 1140 CA PHE A 77 16.674 -2.748 -0.781 1.00 0.00 C ATOM 1141 C PHE A 77 15.583 -2.825 -1.843 1.00 0.00 C ATOM 1142 O PHE A 77 15.438 -3.842 -2.522 1.00 0.00 O ATOM 1143 CB PHE A 77 17.944 -2.141 -1.386 1.00 0.00 C ATOM 1144 CG PHE A 77 19.133 -2.184 -0.468 1.00 0.00 C ATOM 1145 CD1 PHE A 77 19.718 -3.392 -0.126 1.00 0.00 C ATOM 1146 CD2 PHE A 77 19.667 -1.014 0.048 1.00 0.00 C ATOM 1147 CE1 PHE A 77 20.813 -3.433 0.716 1.00 0.00 C ATOM 1148 CE2 PHE A 77 20.762 -1.049 0.891 1.00 0.00 C ATOM 1149 CZ PHE A 77 21.336 -2.260 1.225 1.00 0.00 C ATOM 0 H PHE A 77 16.997 -4.813 -0.928 1.00 0.00 H new ATOM 0 HA PHE A 77 16.327 -2.110 0.032 1.00 0.00 H new ATOM 0 HB2 PHE A 77 18.187 -2.673 -2.306 1.00 0.00 H new ATOM 0 HB3 PHE A 77 17.745 -1.105 -1.660 1.00 0.00 H new ATOM 0 HD1 PHE A 77 19.314 -4.312 -0.522 1.00 0.00 H new ATOM 0 HD2 PHE A 77 19.223 -0.064 -0.211 1.00 0.00 H new ATOM 0 HE1 PHE A 77 21.260 -4.381 0.976 1.00 0.00 H new ATOM 0 HE2 PHE A 77 21.168 -0.130 1.288 1.00 0.00 H new ATOM 0 HZ PHE A 77 22.192 -2.290 1.883 1.00 0.00 H new ATOM 1159 N ILE A 78 14.819 -1.747 -1.984 1.00 0.00 N ATOM 1160 CA ILE A 78 13.745 -1.702 -2.969 1.00 0.00 C ATOM 1161 C ILE A 78 13.771 -0.410 -3.764 1.00 0.00 C ATOM 1162 O ILE A 78 14.090 0.653 -3.231 1.00 0.00 O ATOM 1163 CB ILE A 78 12.347 -1.792 -2.323 1.00 0.00 C ATOM 1164 CG1 ILE A 78 12.320 -2.775 -1.155 1.00 0.00 C ATOM 1165 CG2 ILE A 78 11.311 -2.184 -3.363 1.00 0.00 C ATOM 1166 CD1 ILE A 78 11.475 -2.287 -0.001 1.00 0.00 C ATOM 0 H ILE A 78 14.923 -0.896 -1.431 1.00 0.00 H new ATOM 0 HA ILE A 78 13.917 -2.564 -3.614 1.00 0.00 H new ATOM 0 HB ILE A 78 12.105 -0.806 -1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 78 11.935 -3.734 -1.502 1.00 0.00 H new ATOM 0 HG13 ILE A 78 13.338 -2.947 -0.807 1.00 0.00 H new ATOM 0 HG21 ILE A 78 10.329 -2.244 -2.894 1.00 0.00 H new ATOM 0 HG22 ILE A 78 11.290 -1.436 -4.155 1.00 0.00 H new ATOM 0 HG23 ILE A 78 11.570 -3.154 -3.787 1.00 0.00 H new ATOM 0 HD11 ILE A 78 11.492 -3.026 0.800 1.00 0.00 H new ATOM 0 HD12 ILE A 78 11.874 -1.342 0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 78 10.449 -2.141 -0.338 1.00 0.00 H new ATOM 1178 N ASP A 79 13.382 -0.496 -5.028 1.00 0.00 N ATOM 1179 CA ASP A 79 13.308 0.683 -5.869 1.00 0.00 C ATOM 1180 C ASP A 79 12.065 1.467 -5.475 1.00 0.00 C ATOM 1181 O ASP A 79 10.947 1.051 -5.775 1.00 0.00 O ATOM 1182 CB ASP A 79 13.249 0.292 -7.348 1.00 0.00 C ATOM 1183 CG ASP A 79 14.297 -0.739 -7.716 1.00 0.00 C ATOM 1184 OD1 ASP A 79 15.320 -0.825 -7.005 1.00 0.00 O ATOM 1185 OD2 ASP A 79 14.094 -1.460 -8.715 1.00 0.00 O ATOM 0 H ASP A 79 13.115 -1.366 -5.489 1.00 0.00 H new ATOM 0 HA ASP A 79 14.199 1.295 -5.728 1.00 0.00 H new ATOM 0 HB2 ASP A 79 12.259 -0.102 -7.577 1.00 0.00 H new ATOM 0 HB3 ASP A 79 13.388 1.182 -7.962 1.00 0.00 H new ATOM 1190 N TYR A 80 12.268 2.574 -4.764 1.00 0.00 N ATOM 1191 CA TYR A 80 11.168 3.411 -4.277 1.00 0.00 C ATOM 1192 C TYR A 80 9.933 3.341 -5.175 1.00 0.00 C ATOM 1193 O TYR A 80 8.805 3.304 -4.685 1.00 0.00 O ATOM 1194 CB TYR A 80 11.628 4.864 -4.153 1.00 0.00 C ATOM 1195 CG TYR A 80 10.563 5.797 -3.622 1.00 0.00 C ATOM 1196 CD1 TYR A 80 9.870 5.499 -2.455 1.00 0.00 C ATOM 1197 CD2 TYR A 80 10.250 6.975 -4.287 1.00 0.00 C ATOM 1198 CE1 TYR A 80 8.895 6.348 -1.968 1.00 0.00 C ATOM 1199 CE2 TYR A 80 9.278 7.830 -3.806 1.00 0.00 C ATOM 1200 CZ TYR A 80 8.603 7.513 -2.646 1.00 0.00 C ATOM 1201 OH TYR A 80 7.633 8.361 -2.162 1.00 0.00 O ATOM 0 H TYR A 80 13.194 2.917 -4.509 1.00 0.00 H new ATOM 0 HA TYR A 80 10.884 3.022 -3.299 1.00 0.00 H new ATOM 0 HB2 TYR A 80 12.496 4.906 -3.495 1.00 0.00 H new ATOM 0 HB3 TYR A 80 11.953 5.218 -5.132 1.00 0.00 H new ATOM 0 HD1 TYR A 80 10.097 4.589 -1.920 1.00 0.00 H new ATOM 0 HD2 TYR A 80 10.776 7.227 -5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 80 8.364 6.101 -1.061 1.00 0.00 H new ATOM 0 HE2 TYR A 80 9.048 8.743 -4.336 1.00 0.00 H new ATOM 0 HH TYR A 80 7.551 9.136 -2.756 1.00 0.00 H new ATOM 1211 N LYS A 81 10.148 3.324 -6.485 1.00 0.00 N ATOM 1212 CA LYS A 81 9.041 3.259 -7.432 1.00 0.00 C ATOM 1213 C LYS A 81 8.286 1.941 -7.295 1.00 0.00 C ATOM 1214 O LYS A 81 7.068 1.931 -7.116 1.00 0.00 O ATOM 1215 CB LYS A 81 9.550 3.430 -8.863 1.00 0.00 C ATOM 1216 CG LYS A 81 10.002 4.846 -9.183 1.00 0.00 C ATOM 1217 CD LYS A 81 11.517 4.971 -9.140 1.00 0.00 C ATOM 1218 CE LYS A 81 11.951 6.405 -8.889 1.00 0.00 C ATOM 1219 NZ LYS A 81 12.137 6.684 -7.439 1.00 0.00 N ATOM 0 H LYS A 81 11.073 3.354 -6.914 1.00 0.00 H new ATOM 0 HA LYS A 81 8.354 4.074 -7.205 1.00 0.00 H new ATOM 0 HB2 LYS A 81 10.382 2.746 -9.028 1.00 0.00 H new ATOM 0 HB3 LYS A 81 8.760 3.144 -9.557 1.00 0.00 H new ATOM 0 HG2 LYS A 81 9.640 5.130 -10.171 1.00 0.00 H new ATOM 0 HG3 LYS A 81 9.558 5.541 -8.470 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.914 4.327 -8.355 1.00 0.00 H new ATOM 0 HD3 LYS A 81 11.939 4.622 -10.083 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.884 6.600 -9.418 1.00 0.00 H new ATOM 0 HE3 LYS A 81 11.205 7.087 -9.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 12.249 7.708 -7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 11.306 6.349 -6.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 12.986 6.191 -7.097 1.00 0.00 H new ATOM 1233 N ALA A 82 9.014 0.831 -7.371 1.00 0.00 N ATOM 1234 CA ALA A 82 8.404 -0.490 -7.242 1.00 0.00 C ATOM 1235 C ALA A 82 7.546 -0.568 -5.985 1.00 0.00 C ATOM 1236 O ALA A 82 6.588 -1.337 -5.917 1.00 0.00 O ATOM 1237 CB ALA A 82 9.479 -1.569 -7.211 1.00 0.00 C ATOM 0 H ALA A 82 10.023 0.819 -7.521 1.00 0.00 H new ATOM 0 HA ALA A 82 7.763 -0.656 -8.108 1.00 0.00 H new ATOM 0 HB1 ALA A 82 9.009 -2.548 -7.115 1.00 0.00 H new ATOM 0 HB2 ALA A 82 10.057 -1.533 -8.134 1.00 0.00 H new ATOM 0 HB3 ALA A 82 10.141 -1.399 -6.362 1.00 0.00 H new ATOM 1243 N PHE A 83 7.904 0.238 -4.992 1.00 0.00 N ATOM 1244 CA PHE A 83 7.182 0.272 -3.731 1.00 0.00 C ATOM 1245 C PHE A 83 6.117 1.366 -3.740 1.00 0.00 C ATOM 1246 O PHE A 83 5.063 1.228 -3.121 1.00 0.00 O ATOM 1247 CB PHE A 83 8.162 0.495 -2.580 1.00 0.00 C ATOM 1248 CG PHE A 83 8.135 -0.601 -1.556 1.00 0.00 C ATOM 1249 CD1 PHE A 83 8.113 -1.928 -1.950 1.00 0.00 C ATOM 1250 CD2 PHE A 83 8.132 -0.308 -0.201 1.00 0.00 C ATOM 1251 CE1 PHE A 83 8.089 -2.943 -1.017 1.00 0.00 C ATOM 1252 CE2 PHE A 83 8.107 -1.320 0.740 1.00 0.00 C ATOM 1253 CZ PHE A 83 8.085 -2.640 0.331 1.00 0.00 C ATOM 0 H PHE A 83 8.696 0.880 -5.039 1.00 0.00 H new ATOM 0 HA PHE A 83 6.679 -0.685 -3.594 1.00 0.00 H new ATOM 0 HB2 PHE A 83 9.171 0.581 -2.983 1.00 0.00 H new ATOM 0 HB3 PHE A 83 7.931 1.443 -2.094 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.115 -2.171 -3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 83 8.149 0.722 0.123 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.073 -3.974 -1.340 1.00 0.00 H new ATOM 0 HE2 PHE A 83 8.105 -1.080 1.793 1.00 0.00 H new ATOM 0 HZ PHE A 83 8.065 -3.433 1.064 1.00 0.00 H new ATOM 1263 N ALA A 84 6.401 2.455 -4.448 1.00 0.00 N ATOM 1264 CA ALA A 84 5.471 3.574 -4.541 1.00 0.00 C ATOM 1265 C ALA A 84 4.357 3.286 -5.544 1.00 0.00 C ATOM 1266 O ALA A 84 3.311 3.935 -5.522 1.00 0.00 O ATOM 1267 CB ALA A 84 6.213 4.844 -4.925 1.00 0.00 C ATOM 0 H ALA A 84 7.270 2.586 -4.966 1.00 0.00 H new ATOM 0 HA ALA A 84 5.013 3.714 -3.562 1.00 0.00 H new ATOM 0 HB1 ALA A 84 5.507 5.672 -4.991 1.00 0.00 H new ATOM 0 HB2 ALA A 84 6.966 5.068 -4.169 1.00 0.00 H new ATOM 0 HB3 ALA A 84 6.699 4.704 -5.891 1.00 0.00 H new ATOM 1273 N ALA A 85 4.584 2.312 -6.422 1.00 0.00 N ATOM 1274 CA ALA A 85 3.594 1.946 -7.429 1.00 0.00 C ATOM 1275 C ALA A 85 2.405 1.228 -6.816 1.00 0.00 C ATOM 1276 O ALA A 85 1.376 1.027 -7.459 1.00 0.00 O ATOM 1277 CB ALA A 85 4.230 1.090 -8.507 1.00 0.00 C ATOM 0 H ALA A 85 5.443 1.764 -6.456 1.00 0.00 H new ATOM 0 HA ALA A 85 3.225 2.868 -7.878 1.00 0.00 H new ATOM 0 HB1 ALA A 85 3.479 0.825 -9.251 1.00 0.00 H new ATOM 0 HB2 ALA A 85 5.035 1.647 -8.986 1.00 0.00 H new ATOM 0 HB3 ALA A 85 4.634 0.182 -8.059 1.00 0.00 H new ATOM 1283 N MET A 86 2.568 0.851 -5.572 1.00 0.00 N ATOM 1284 CA MET A 86 1.526 0.151 -4.829 1.00 0.00 C ATOM 1285 C MET A 86 0.397 1.106 -4.453 1.00 0.00 C ATOM 1286 O MET A 86 -0.780 0.758 -4.547 1.00 0.00 O ATOM 1287 CB MET A 86 2.111 -0.488 -3.566 1.00 0.00 C ATOM 1288 CG MET A 86 2.598 -1.913 -3.777 1.00 0.00 C ATOM 1289 SD MET A 86 4.364 -1.997 -4.129 1.00 0.00 S ATOM 1290 CE MET A 86 4.434 -3.462 -5.158 1.00 0.00 C ATOM 0 H MET A 86 3.422 1.016 -5.039 1.00 0.00 H new ATOM 0 HA MET A 86 1.120 -0.633 -5.469 1.00 0.00 H new ATOM 0 HB2 MET A 86 2.941 0.122 -3.211 1.00 0.00 H new ATOM 0 HB3 MET A 86 1.354 -0.484 -2.782 1.00 0.00 H new ATOM 0 HG2 MET A 86 2.380 -2.503 -2.887 1.00 0.00 H new ATOM 0 HG3 MET A 86 2.045 -2.364 -4.601 1.00 0.00 H new ATOM 0 HE1 MET A 86 5.465 -3.647 -5.458 1.00 0.00 H new ATOM 0 HE2 MET A 86 4.060 -4.319 -4.597 1.00 0.00 H new ATOM 0 HE3 MET A 86 3.819 -3.313 -6.046 1.00 0.00 H new ATOM 1300 N LEU A 87 0.764 2.309 -4.028 1.00 0.00 N ATOM 1301 CA LEU A 87 -0.219 3.318 -3.640 1.00 0.00 C ATOM 1302 C LEU A 87 -0.697 4.116 -4.835 1.00 0.00 C ATOM 1303 O LEU A 87 -1.608 4.939 -4.745 1.00 0.00 O ATOM 1304 CB LEU A 87 0.378 4.258 -2.607 1.00 0.00 C ATOM 1305 CG LEU A 87 0.609 3.648 -1.223 1.00 0.00 C ATOM 1306 CD1 LEU A 87 1.721 2.614 -1.275 1.00 0.00 C ATOM 1307 CD2 LEU A 87 0.936 4.736 -0.211 1.00 0.00 C ATOM 0 H LEU A 87 1.734 2.611 -3.943 1.00 0.00 H new ATOM 0 HA LEU A 87 -1.076 2.798 -3.212 1.00 0.00 H new ATOM 0 HB2 LEU A 87 1.330 4.630 -2.986 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -0.281 5.120 -2.501 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.307 3.149 -0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 87 1.871 2.191 -0.282 1.00 0.00 H new ATOM 0 HD12 LEU A 87 1.447 1.820 -1.970 1.00 0.00 H new ATOM 0 HD13 LEU A 87 2.643 3.088 -1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 87 1.097 4.285 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 87 1.839 5.262 -0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 87 0.107 5.441 -0.154 1.00 0.00 H new ATOM 1319 N TYR A 88 -0.062 3.852 -5.941 1.00 0.00 N ATOM 1320 CA TYR A 88 -0.372 4.512 -7.203 1.00 0.00 C ATOM 1321 C TYR A 88 -0.674 3.491 -8.298 1.00 0.00 C ATOM 1322 O TYR A 88 -0.555 3.789 -9.486 1.00 0.00 O ATOM 1323 CB TYR A 88 0.788 5.412 -7.632 1.00 0.00 C ATOM 1324 CG TYR A 88 1.023 6.582 -6.704 1.00 0.00 C ATOM 1325 CD1 TYR A 88 0.010 7.492 -6.432 1.00 0.00 C ATOM 1326 CD2 TYR A 88 2.260 6.778 -6.102 1.00 0.00 C ATOM 1327 CE1 TYR A 88 0.221 8.563 -5.585 1.00 0.00 C ATOM 1328 CE2 TYR A 88 2.478 7.846 -5.252 1.00 0.00 C ATOM 1329 CZ TYR A 88 1.456 8.736 -4.998 1.00 0.00 C ATOM 1330 OH TYR A 88 1.670 9.801 -4.153 1.00 0.00 O ATOM 0 H TYR A 88 0.693 3.169 -6.006 1.00 0.00 H new ATOM 0 HA TYR A 88 -1.261 5.125 -7.052 1.00 0.00 H new ATOM 0 HB2 TYR A 88 1.698 4.815 -7.688 1.00 0.00 H new ATOM 0 HB3 TYR A 88 0.592 5.789 -8.636 1.00 0.00 H new ATOM 0 HD1 TYR A 88 -0.959 7.360 -6.890 1.00 0.00 H new ATOM 0 HD2 TYR A 88 3.064 6.085 -6.301 1.00 0.00 H new ATOM 0 HE1 TYR A 88 -0.578 9.261 -5.384 1.00 0.00 H new ATOM 0 HE2 TYR A 88 3.444 7.983 -4.789 1.00 0.00 H new ATOM 0 HH TYR A 88 2.593 9.777 -3.823 1.00 0.00 H new ATOM 1340 N SER A 89 -1.060 2.288 -7.889 1.00 0.00 N ATOM 1341 CA SER A 89 -1.377 1.224 -8.834 1.00 0.00 C ATOM 1342 C SER A 89 -2.782 1.403 -9.404 1.00 0.00 C ATOM 1343 O SER A 89 -3.697 0.645 -9.081 1.00 0.00 O ATOM 1344 CB SER A 89 -1.257 -0.141 -8.157 1.00 0.00 C ATOM 1345 OG SER A 89 -0.766 -1.118 -9.060 1.00 0.00 O ATOM 0 H SER A 89 -1.161 2.025 -6.909 1.00 0.00 H new ATOM 0 HA SER A 89 -0.663 1.277 -9.655 1.00 0.00 H new ATOM 0 HB2 SER A 89 -0.590 -0.067 -7.298 1.00 0.00 H new ATOM 0 HB3 SER A 89 -2.231 -0.449 -7.778 1.00 0.00 H new ATOM 0 HG SER A 89 -0.697 -1.982 -8.602 1.00 0.00 H new